GENERAL INFO
| Title: | ethoxisulfuron_CONF1693_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/427679 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C15H18N4O7S |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | N9 | 1.639770 |
| S1 | O2 | 1.617569 |
| S1 | O4 | 1.439854 |
| S1 | O5 | 1.432972 |
| O2 | C13 | 1.388529 |
| O3 | C19 | 1.435151 |
| O3 | C14 | 1.353694 |
| O6 | C26 | 1.425116 |
| O6 | C23 | 1.319452 |
| O7 | C27 | 1.425042 |
| O7 | C24 | 1.319408 |
| O8 | C20 | 1.207323 |
| N9 | C20 | 1.379845 |
| N9 | H34 | 1.035099 |
| N10 | C21 | 1.377314 |
| N10 | C20 | 1.374543 |
| N10 | H35 | 1.011733 |
| N11 | C23 | 1.329507 |
| N11 | C21 | 1.322799 |
| N12 | C24 | 1.325637 |
| N12 | C21 | 1.318865 |
| C13 | C14 | 1.394684 |
| C13 | C15 | 1.384314 |
| C14 | C16 | 1.390632 |
| C15 | C17 | 1.385572 |
| C15 | H28 | 1.082152 |
| C16 | C18 | 1.386287 |
| C16 | H29 | 1.082592 |
| C17 | C18 | 1.388048 |
| C17 | H30 | 1.081435 |
| C18 | H31 | 1.081926 |
| C19 | C22 | 1.511712 |
| C19 | H32 | 1.093612 |
| C19 | H33 | 1.089188 |
| C22 | H38 | 1.091161 |
| C22 | H37 | 1.090736 |
| C22 | H36 | 1.090610 |
| C23 | C25 | 1.384380 |
| C24 | C25 | 1.390723 |
| C25 | H39 | 1.080194 |
| C26 | H42 | 1.091538 |
| C26 | H40 | 1.090553 |
| C26 | H41 | 1.086640 |
| C27 | H45 | 1.090172 |
| C27 | H43 | 1.089978 |
| C27 | H44 | 1.086852 |
Solvation input
| CPCM Dielectric | -0.03548879Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.0000 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| S | 2.4900 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1726.39113453 | Eh |
| Nuclear Repulsion | 2963.14650579 | Eh |
| Electronic Energy | -4689.53764032 | Eh |
| One Electron Energy | -8258.62006077 | Eh |
| Two Electron Energy | 3569.08242045 | Eh |
| Potential Energy | -3446.49903008 | Eh |
| Kinetic Energy | 1720.10789555 | Eh |
| Virial Ratio | 2.00365282 | |
| Dispersion correction | -0.027362488 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.03199 | 0.03918 | -1.99281 |
| y | 17.69270 | -14.68739 | 3.00531 |
| z | 10.05408 | -8.99458 | 1.05950 |
| μ [Debye] | 9.55315 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1726.39113453 | Eh |
| Final Single Point Energy | -1726.41849702 | |
| CPCM Dielectric | -0.03548879 | Eh |
| Nuclear Repulsion | 2963.14650579 | Eh |
| Dispersion correction | -0.027362488 | Eh |
Report data
This HTML file
